CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-386.168006
Energy at 298.15K	-386.181534
HF Energy	-386.168006
Nuclear repulsion energy	412.604693

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3207	3068	13.37
2	A	3172	3035	18.83
3	A	3168	3031	20.79
4	A	3168	3030	33.61
5	A	3167	3029	0.10
6	A	3159	3022	26.53
7	A	3146	3009	29.64
8	A	3145	3009	11.53
9	A	3088	2954	35.90
10	A	3076	2942	27.49
11	A	3067	2934	16.99
12	A	3066	2933	34.85
13	A	1831	1751	248.30
14	A	1527	1461	40.61
15	A	1509	1444	13.94
16	A	1505	1440	8.63
17	A	1504	1438	6.32
18	A	1493	1428	0.27
19	A	1491	1426	9.37
20	A	1488	1424	0.54
21	A	1482	1417	0.06
22	A	1478	1414	11.17
23	A	1432	1370	13.49
24	A	1407	1346	5.85
25	A	1398	1337	8.76
26	A	1336	1278	123.30
27	A	1269	1214	12.22
28	A	1243	1189	1.68
29	A	1233	1180	187.51
30	A	1197	1145	97.98
31	A	1180	1129	0.96
32	A	1068	1022	10.71
33	A	1052	1007	0.23
34	A	1031	986	4.29
35	A	968	926	0.02
36	A	960	918	2.77
37	A	954	913	1.20
38	A	892	854	12.52
39	A	810	775	2.01
40	A	785	751	4.70
41	A	591	565	3.07
42	A	498	476	2.81
43	A	371	355	1.29
44	A	363	347	12.22
45	A	343	329	0.18
46	A	320	306	5.20
47	A	301	288	2.41
48	A	266	255	0.03
49	A	262	250	1.51
50	A	219	210	1.03
51	A	206	197	2.43
52	A	162	155	0.06
53	A	127	121	2.45
54	A	43	41	0.91

Unscaled Zero Point Vibrational Energy (zpe) 38610.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 36935.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31+G**

A	B	C
0.10583	0.05061	0.04449

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.896	1.124	-0.003
C2	-0.970	-0.088	-0.000
C3	0.471	0.397	-0.000
C4	-1.205	-0.943	-1.251
C5	-1.205	-0.938	1.255
O6	1.342	-0.627	-0.000
O7	0.827	1.553	-0.000
C8	2.720	-0.257	0.000
H9	-1.729	1.745	-0.884
H10	-1.729	1.748	0.876
H11	-2.936	0.790	-0.002
H12	-0.548	-1.814	-1.263
H13	-1.033	-0.367	-2.164
H14	-2.241	-1.291	-1.265
H15	-0.547	-1.808	1.270
H16	-1.034	-0.358	2.165
H17	-2.241	-1.287	1.269
H18	3.277	-1.191	0.003
H19	2.955	0.334	0.886
H20	2.957	0.330	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5243	2.4761	2.5114	2.5114	3.6813	2.7567	4.8177	1.0910	1.0910	1.0925	3.4687	2.7634	2.7466	3.4687	2.7629	2.7470	5.6668	4.9946	4.9962
C2	1.5243		1.5207	1.5338	1.5338	2.3749	2.4335	3.6940	2.1712	2.1712	2.1530	2.1799	2.1824	2.1594	2.1799	2.1824	2.1595	4.3882	4.0463	4.0479
C3	2.4761	1.5207		2.4840	2.4834	1.3446	1.2095	2.3417	2.7275	2.7270	3.4300	2.7418	2.7432	3.4358	2.7409	2.7426	3.4354	3.2237	2.6381	2.6402
C4	2.5114	1.5338	2.4840		2.5059	2.8556	3.4532	4.1763	2.7628	3.4704	2.7498	1.0909	1.0927	1.0929	2.7456	3.4699	2.7464	4.6608	4.8484	4.3676
C5	2.5114	1.5338	2.4834	2.5059		2.8571	3.4511	4.1766	3.4704	2.7628	2.7498	2.7453	3.4699	2.7467	1.0909	1.0927	1.0929	4.6608	4.3663	4.8500
O6	3.6813	2.3749	1.3446	2.8556	2.8571		2.2401	1.4263	3.9801	3.9808	4.5073	2.5638	3.2232	3.8575	2.5650	3.2260	3.8584	2.0149	2.0762	2.0762
O7	2.7567	2.4335	1.2095	3.4532	3.4511	2.2401		2.6186	2.7117	2.7097	3.8400	3.8491	3.4387	4.3706	3.8467	3.4352	4.3690	3.6779	2.6075	2.6111
C8	4.8177	3.6940	2.3417	4.1763	4.1766	1.4263	2.6186		4.9580	4.9581	5.7521	3.8333	4.3332	5.2230	3.8331	4.3342	5.2230	1.0872	1.0904	1.0905
H9	1.0910	2.1712	2.7275	2.7628	3.4704	3.9801	2.7117	4.9580		1.7602	1.7736	3.7682	2.5653	3.1023	4.3194	3.7679	3.7532	5.8705	5.2025	4.8950
H10	1.0910	2.1712	2.7270	3.4704	2.7628	3.9808	2.7097	4.9581	1.7602		1.7736	4.3194	3.7682	3.7529	3.7680	2.5648	3.1028	5.8704	4.8933	5.2041
H11	1.0925	2.1530	3.4300	2.7498	2.7498	4.5073	3.8400	5.7521	1.7736	1.7736		3.7515	3.1039	2.5319	3.7517	3.1033	2.5323	6.5213	5.9754	5.9771
H12	3.4687	2.1799	2.7418	1.0909	2.7453	2.5638	3.8491	3.8333	3.7682	4.3194	3.7515		1.7718	1.7720	2.5330	3.7554	3.0911	4.0764	4.6366	4.1253
H13	2.7634	2.1824	2.7432	1.0927	3.4699	3.2232	3.4387	4.3332	2.5653	3.7682	3.1039	1.7718		1.7670	3.7554	4.3282	3.7535	4.8934	5.0690	4.2464
H14	2.7466	2.1594	3.4358	1.0929	2.7467	3.8575	4.3706	5.2230	3.1023	3.7529	2.5319	1.7720	1.7670		3.0921	3.7535	2.5337	5.6625	5.8538	5.4580
H15	3.4687	2.1799	2.7409	2.7456	1.0909	2.5650	3.8467	3.8331	4.3194	3.7680	3.7517	2.5330	3.7554	3.0921		1.7719	1.7720	4.0759	4.1235	4.6376
H16	2.7629	2.1824	2.7426	3.4699	1.0927	3.2260	3.4352	4.3342	3.7679	2.5648	3.1033	3.7554	4.3282	3.7535	1.7719		1.7670	4.8940	4.2458	5.0711
H17	2.7470	2.1595	3.4354	2.7464	1.0929	3.8584	4.3690	5.2230	3.7532	3.1028	2.5323	3.0911	3.7535	2.5337	1.7720	1.7670		5.6623	5.4566	5.8553
H18	5.6668	4.3882	3.2237	4.6608	4.6608	2.0149	3.6779	1.0872	5.8705	5.8704	6.5213	4.0764	4.8934	5.6625	4.0759	4.8940	5.6623		1.7910	1.7909
H19	4.9946	4.0463	2.6381	4.8484	4.3663	2.0762	2.6075	1.0904	5.2025	4.8933	5.9754	4.6366	5.0690	5.8538	4.1235	4.2458	5.4566	1.7910		1.7735
H20	4.9962	4.0479	2.6402	4.3676	4.8500	2.0762	2.6111	1.0905	4.8950	5.2041	5.9771	4.1253	4.2464	5.4580	4.6376	5.0711	5.8553	1.7909	1.7735

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.811	C1	C2	C4	110.420
C1	C2	C5	110.415	C2	C1	H9	111.156
C2	C1	H10	111.155	C2	C1	H11	109.616
C2	C3	O6	111.814	C2	C3	O7	125.694
C2	C4	H12	111.189	C2	C4	H13	111.274
C2	C4	H14	109.445	C2	C5	H15	111.182
C2	C5	H16	111.271	C2	C5	H17	109.446
C3	C2	C4	108.823	C3	C2	C5	108.784
C3	O6	C8	115.340	C4	C2	C5	109.548
O6	C3	O7	122.491	O6	C8	H18	105.782
O6	C8	H19	110.460	O6	C8	H20	110.454
H9	C1	H10	107.551	H9	C1	H11	108.638
H10	C1	H11	108.643	H12	C4	H13	108.471
H12	C4	H14	108.472	H13	C4	H14	107.890
H15	C5	H16	108.478	H15	C5	H17	108.473
H16	C5	H17	107.892	H18	C8	H19	110.662
H18	C8	H20	110.653	H19	C8	H20	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.556
2	C	0.056
3	C	0.320
4	C	-0.463
5	C	-0.463
6	O	-0.268
7	O	-0.457
8	C	-0.192
9	H	0.175
10	H	0.176
11	H	0.154
12	H	0.180
13	H	0.167
14	H	0.163
15	H	0.180
16	H	0.167
17	H	0.163
18	H	0.157
19	H	0.171
20	H	0.171

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.091	-1.876	0.002	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.791	-1.921	0.001
y	-1.921	-55.689	0.001
z	0.001	0.001	-49.190

Traceless
	x	y	z
x	8.649	-1.921	0.001
y	-1.921	-9.199	0.001
z	0.001	0.001	0.550

Polar
3z²-r²	1.099
x²-y²	11.899
xy	-1.921
xz	0.001
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.614	-0.110	-0.000
y	-0.110	11.388	-0.000
z	-0.000	-0.000	10.139

<r²> (average value of r²) Å²

<r²>	295.065
(<r²>)^1/2	17.177

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: B1B95/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O2 (Methyl pivalate)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)